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●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 5fue Chain D Binding Site BS02

Receptor Information >5fue Chain D (length=398) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF CYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH ASPGFFPGTGTWNMPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPIL DSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSW KVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFS RYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY

Ligand information Ligand ID UV4 InChI InChI=1S/C14H10N2O3/c17-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(18)16-19/h1-9H,(H,15,17) InChIKey BZGLPPUMZXGKFN-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)N=O CACTVS 3.385 O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1 ACDLabs 12.01 c1ccc(C(=O)N=O)cc1NC(=O)c2ccccc2 Formula C14 H10 N2 O3 Name 3-(benzoylamino)-N-oxobenzamide ChEMBL DrugBank ZINC ZINC000584905702 PDB chain 5fue Chain D Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 5fue Structure-Based Design and Synthesis of Novel Inhibitors Targeting Hdac8 from Schistosoma Mansoni for the Treatment of Schistosomiasis. Resolution 2.199 Å Binding residue (original residue number in PDB) K20 H141 H142 D186 H188 F216 H292 Y341 Binding residue (residue number reindexed from 1) K19 H140 H141 D176 H178 F206 H276 Y312 Annotation score 1 Binding affinity MOAD: ic50=468.2nM

Enzymatic activity Enzyme Commision number 3.5.1.98: histone deacetylase.

Gene Ontology Molecular Function GO:0004407 histone deacetylase activity GO:0046872 metal ion binding

	Biological Process
GO:0000122	negative regulation of transcription by RNA polymerase II
GO:0006338	chromatin remodeling

	Cellular Component
GO:0005634	nucleus

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